2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C18H21ClN2O5 — CID 120548947

IUPAC2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN2O5/c19-13-3-5-14(6-4-13)21-9-12(8-15(21)22)17(23)20-16(18(24)25)11-2-1-7-26-10-11/h3-6,11-12,16H,1-2,7-10H2,(H,20,23)(H,24,25)
InChIKeyRTCXIKDZRJABOY-UHFFFAOYSA-N
MW380.83 g/mol
LogP1.69
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548947) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548947
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN2O5/c19-13-3-5-14(6-4-13)21-9-12(8-15(21)22)17(23)20-16(18(24)25)11-2-1-7-26-10-11/h3-6,11-12,16H,1-2,7-10H2,(H,20,23)(H,24,25)
InChIKeyRTCXIKDZRJABOY-UHFFFAOYSA-N
XLogP1.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-chlorophenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 774003
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxypropanoic acid
CID 108800085
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
(3R)-1-(4-chlorophenyl)-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 684343
(3R)-1-(4-chlorophenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9391280
1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 4002741
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-ethylsulfonylbutanoic acid
CID 108800173
(3S)-1-(4-chlorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 774264
(4R)-1-(4-chlorophenyl)-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one
CID 95985978
(3R)-1-(4-chlorophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94168240

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548947) is 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is RTCXIKDZRJABOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c19-13-3-5-14(6-4-13)21-9-12(8-15(21)22)17(23)20-16(18(24)25)11-2-1-7-26-10-11/h3-6,11-12,16H,1-2,7-10H2,(H,20,23)(H,24,25).
What are the key properties of 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 380.83 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).